iprovalicarb_CONF445_octanol

Title:	iprovalicarb_CONF445_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/398995
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C18H28N2O3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

51
iprovalicarb_CONF445_octanol
O	2.070287	-1.625951	-1.706136
O	0.204062	2.839910	0.452940
O	0.176212	1.518803	-1.380195
N	1.022547	-1.199572	0.255915
N	1.859354	1.410890	0.129097
C	2.611795	0.428354	-0.614973
C	4.007328	0.256365	0.020328
C	1.861480	-0.897966	-0.742835
C	0.152173	-2.365019	0.292867
C	3.975021	-0.354751	1.418024
C	4.952313	-0.524541	-0.884206
C	-1.288416	-1.919589	0.120111
C	0.420174	-3.177333	1.549681
C	0.697593	1.901594	-0.350792
C	-1.696130	-1.425664	-1.119932
C	-2.221610	-1.947565	1.147747
C	-3.933480	-1.015134	-0.292607
C	-2.991459	-0.983576	-1.322435
C	-3.523479	-1.501288	0.942673
C	-1.110525	3.367744	0.175699
C	-5.342486	-0.558085	-0.525428
C	-1.171595	4.715960	0.860018
C	-2.171102	2.408384	0.679675
H	2.760946	0.779857	-1.640544
H	4.405036	1.274438	0.103746
H	0.416705	-2.979119	-0.569139
H	3.291362	0.160499	2.096096
H	4.967314	-0.301319	1.868093
H	3.688034	-1.407621	1.393726
H	5.965580	-0.490779	-0.478925
H	4.670869	-1.575212	-0.966608
H	4.988502	-0.104720	-1.891174
H	0.894232	-0.520189	0.991700
H	2.274313	1.843600	0.941657
H	1.451671	-3.529837	1.550372
H	0.268118	-2.592747	2.458682
H	-0.229313	-4.051740	1.597007
H	-0.990634	-1.392559	-1.942525
H	-1.951275	-2.320399	2.127686
H	-3.276788	-0.607004	-2.298275
H	-4.228800	-1.535671	1.765160
H	-1.218822	3.507071	-0.902415
H	-5.917659	-1.312093	-1.067828
H	-5.863392	-0.364976	0.412154
H	-5.375050	0.355481	-1.120374
H	-2.135812	5.184105	0.661308
H	-1.062404	4.623843	1.942112
H	-0.396338	5.387941	0.489887
H	-2.113477	1.436958	0.187844
H	-3.162195	2.816517	0.476728
H	-2.086718	2.255172	1.757186

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	C8	1.225362
O2	C14	1.330412
O2	C20	1.443472
O3	C14	1.215746
N4	C9	1.455054
N4	H33	1.009656
N4	C8	1.338759
N5	H34	1.009793
N5	C6	1.444017
N5	C14	1.349360
C6	H24	1.094347
C6	C7	1.542952
C6	C8	1.529198
C7	C10	1.525798
C7	H25	1.096176
C7	C11	1.523480
C9	C13	1.520283
C9	H26	1.090940
C9	C12	1.517745
C10	H27	1.092087
C10	H28	1.090900
C10	H29	1.091553
C11	H31	1.090830
C11	H30	1.091834
C11	H32	1.091579
C12	C16	1.388405
C12	C15	1.395672
C13	H36	1.091396
C13	H35	1.090067
C13	H37	1.090257
C15	C18	1.383592
C15	H38	1.084195
C16	H39	1.082759
C16	C19	1.391431
C17	C21	1.499466
C17	C18	1.396046
C17	C19	1.389375
C18	H40	1.084197
C19	H41	1.084041
C20	H42	1.092461
C20	C22	1.513178
C20	C23	1.516307
C21	H45	1.090699
C21	H44	1.089814
C21	H43	1.092497
C22	H48	1.090678
C22	H47	1.091483
C22	H46	1.090119
C23	H51	1.091616
C23	H49	1.090361
C23	H50	1.090883

Solvation input


CPCM Dielectric	-0.04071597Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1038.16371905	Eh
Nuclear Repulsion	2090.86118462	Eh
Electronic Energy	-3129.02490367	Eh
One Electron Energy	-5567.62244816	Eh
Two Electron Energy	2438.59754449	Eh
Potential Energy	-2071.54629949	Eh
Kinetic Energy	1033.38258044	Eh
Virial Ratio	2.00462669
Dispersion correction	-0.027957498	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.22661	-0.45543	-0.22883
y	3.63398	-2.26149	1.37249
z	10.15089	-7.27775	2.87314
μ [Debye]			8.11429

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1038.16371905	Eh
Final Single Point Energy	-1038.19167655
CPCM Dielectric	-0.04071597	Eh
Nuclear Repulsion	2090.86118462	Eh
Dispersion correction	-0.027957498	Eh

Report data

Creative Commons License

This HTML file

Creative Commons License